methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C34H33F5O6 — CID 121407940

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(OCC4(O)CCC(F)(F)CC4)cc3)ccc21
InChIInChI=1S/C34H33F5O6/c1-42-30(40)16-21-18-43-29-17-23(6-7-24(21)29)45-28-11-9-26-25(28)8-10-27(34(37,38)39)31(26)20-2-4-22(5-3-20)44-19-32(41)12-14-33(35,36)15-13-32/h2-8,10,17,21,28,41H,9,11-16,18-19H2,1H3/t21-,28-/m1/s1
InChIKeyXAAICPYRHQNMRH-LYZGTLIUSA-N
MW632.62 g/mol
LogP7.80
Rot. Bonds8

About methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121407940) has the molecular formula C34H33F5O6 and a molecular weight of 632.62 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID121407940
Molecular FormulaC34H33F5O6
Molecular Weight632.62 g/mol
Exact Mass632.22
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(OCC4(O)CCC(F)(F)CC4)cc3)ccc21
InChIInChI=1S/C34H33F5O6/c1-42-30(40)16-21-18-43-29-17-23(6-7-24(21)29)45-28-11-9-26-25(28)8-10-27(34(37,38)39)31(26)20-2-4-22(5-3-20)44-19-32(41)12-14-33(35,36)15-13-32/h2-8,10,17,21,28,41H,9,11-16,18-19H2,1H3/t21-,28-/m1/s1
InChIKeyXAAICPYRHQNMRH-LYZGTLIUSA-N
XLogP7.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid
CID 71738995
1-O-Acetylmethyl Rocaglate
CID 44575584
2-[6-[[3-(2,6-Dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111682
2-[6-[[3-(2,4-Dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111689
2-[6-[[3-(2,6-Dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111693
2-[6-[[3-(2,6-Dimethylphenyl)-4-phenylmethoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111694
2-[6-[[3-[4-(2-Ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111734
2-[6-[[3-(2,4,6-Trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111766
2-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111781
(6-{[3-(2-Methyl-1-naphthyl)benzyl]oxy}-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 23111791
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 46219519
methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 67477252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121407940) is methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(OCC4(O)CCC(F)(F)CC4)cc3)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is XAAICPYRHQNMRH-LYZGTLIUSA-N. The full InChI is InChI=1S/C34H33F5O6/c1-42-30(40)16-21-18-43-29-17-23(6-7-24(21)29)45-28-11-9-26-25(28)8-10-27(34(37,38)39)31(26)20-2-4-22(5-3-20)44-19-32(41)12-14-33(35,36)15-13-32/h2-8,10,17,21,28,41H,9,11-16,18-19H2,1H3/t21-,28-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 632.62 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121407940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).